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ASINEX-ZINC04520336

 MMsINC code: MMs00348168
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CCNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)c1c(cccc1C)C
InChI:   InChI=1/C23H27N3O3/c1-15-7-6-8-16(2)22(15)29-12-11-24-23(28)21(26-17(3)27)13-18-14-25-20-10-5-4-9-19(18)20/h4-10,14,21,25H,11-13H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.22797  SlogP: 3.02711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460207  Sterimol/B1: 2.52244  Sterimol/B2: 3.43936  Sterimol/B3: 5.18005
  Sterimol/B4: 7.36778  Sterimol/L: 18.8483 
 
 Surface and Volume Properties
  Accessible surface: 666.217  Positive charged surface: 420.883  Negative charged surface: 242.754  Volume: 392.625
  Hydrophobic surface: 554.984  Hydrophilic surface: 111.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.